2-phenoxy-N-[4-(4-{[1-(1-phenyl-1H-pyrazol-4-yl)ethyl]amino}piperidin-1-yl)phenyl]acetamide

• ChemBase编号: 328002
• 分子式: C30H33N5O2
• 平均质量: 495.61532
• 单一同位素质量: 495.26342532
• SMILES: c1(cn(nc1)c1ccccc1)C(NC1CCN(c2ccc(NC(=O)COc3ccccc3)cc2)CC1)C
• Canonical SMILES: O=C(Nc1ccc(cc1)N1CCC(CC1)NC(c1cnn(c1)c1ccccc1)C)COc1ccccc1
• InChI: InChI=1S/C30H33N5O2/c1-23(24-20-31-35(21-24)28-8-4-2-5-9-28)32-26-16-18-34(19-17-26)27-14-12-25(13-15-27)33-30(36)22-37-29-10-6-3-7-11-29/h2-15,20-21,23,26,32H,16-19,22H2,1H3,(H,33,36)
• InChIKey: WWJLAUWYHZTDHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-phenoxy-N-[4-(4-{[1-(1-phenyl-1H-pyrazol-4-yl)ethyl]amino}piperidin-1-yl)phenyl]acetamide
• IUPAC传统名: 2-phenoxy-N-[4-(4-{[1-(1-phenylpyrazol-4-yl)ethyl]amino}piperidin-1-yl)phenyl]acetamide
• 别名: 2-phenoxy-N-[4-(4-{[1-(1-phenyl-1H-pyrazol-4-yl)ethyl]amino}-1-piperidinyl)phenyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.789266
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.5836112
• LogD (pH = 7.4): 2.896449
• Log P: 4.7065287
• 摩尔折射率: 148.8612 cm^3
• 极化性: 57.0002 Å^3
• 极化表面积: 71.42 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 4.58
• LOG S: -7.37
• 极化表面积: 71.42 Å^2
• 可自由旋转的化学键: 9